4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

C19H15N3S — CID 6457698

IUPAC4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H15N3S/c1-14-11-18(17-5-3-2-4-6-17)22-19(21-14)23-13-16-9-7-15(12-20)8-10-16/h2-11H,13H2,1H3
InChIKeyXMABZXOXSBOJCW-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.62
Rot. Bonds4

About 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 6457698) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID6457698
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H15N3S/c1-14-11-18(17-5-3-2-4-6-17)22-19(21-14)23-13-16-9-7-15(12-20)8-10-16/h2-11H,13H2,1H3
InChIKeyXMABZXOXSBOJCW-UHFFFAOYSA-N
XLogP4.62
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 6457698) is 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is XMABZXOXSBOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c1-14-11-18(17-5-3-2-4-6-17)22-19(21-14)23-13-16-9-7-15(12-20)8-10-16/h2-11H,13H2,1H3.
What are the key properties of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 317.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6457698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).